1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one

C25H21F3N4O — CID 159087797

IUPAC1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one
SMILESO=C(Cc1ccc(-c2ccc3nc(Nc4ccccc4C(F)(F)F)nn3c2)cc1)CC1CC1
InChIInChI=1S/C25H21F3N4O/c26-25(27,28)21-3-1-2-4-22(21)29-24-30-23-12-11-19(15-32(23)31-24)18-9-7-17(8-10-18)14-20(33)13-16-5-6-16/h1-4,7-12,15-16H,5-6,13-14H2,(H,29,31)
InChIKeyKBQXKZGTNGGNHI-UHFFFAOYSA-N
MW450.46 g/mol
LogP6.07
Rot. Bonds7

About 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one

1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one (PubChem CID 159087797) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one
PubChem CID159087797
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one
SMILESO=C(Cc1ccc(-c2ccc3nc(Nc4ccccc4C(F)(F)F)nn3c2)cc1)CC1CC1
InChIInChI=1S/C25H21F3N4O/c26-25(27,28)21-3-1-2-4-22(21)29-24-30-23-12-11-19(15-32(23)31-24)18-9-7-17(8-10-18)14-20(33)13-16-5-6-16/h1-4,7-12,15-16H,5-6,13-14H2,(H,29,31)
InChIKeyKBQXKZGTNGGNHI-UHFFFAOYSA-N
XLogP6.07
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
CID 158101611
2-morpholin-4-yl-N-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 53234743
2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
CID 158078312
2-[[6-[3-(2-cyclopropylacetyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
CID 159043837
1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one
CID 158844289
3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 148944006
4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 158233125
N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 159253885
tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
CID 146949020
tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
CID 159003086
2-(4-phenylphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26087747
tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 159345068

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one (CID 159087797) is 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one is O=C(Cc1ccc(-c2ccc3nc(Nc4ccccc4C(F)(F)F)nn3c2)cc1)CC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one?
The InChIKey is KBQXKZGTNGGNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/c26-25(27,28)21-3-1-2-4-22(21)29-24-30-23-12-11-19(15-32(23)31-24)18-9-7-17(8-10-18)14-20(33)13-16-5-6-16/h1-4,7-12,15-16H,5-6,13-14H2,(H,29,31).
What are the key properties of 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one?
1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one has a molecular weight of 450.46 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one is sourced from PubChem (CID 159087797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).